Materials Data on V7S8 by Materials Project

Abstract

V7S8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent V+2.29+ sites. In the first V+2.29+ site, V+2.29+ is bonded to six equivalent S2- atoms to form a mixture of corner and edge-sharing VS6 octahedra. The corner-sharing octahedral tilt angles are 45°. All V–S bond lengths are 2.37 Å. In the second V+2.29+ site, V+2.29+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are four shorter (2.38 Å) and two longer (2.39 Å) V–S bond lengths. In the third V+2.29+ site, V+2.29+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are two shorter (2.38 Å) and four longer (2.41 Å) V–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five V+2.29+ atoms. In the second S2- site, S2- is bonded to six V+2.29+ atoms to form distorted corner-sharing SV6 pentagonal pyramids.